1-ethenyl(1,2,3,4,5,6-13C6)benzene

• ChemBase ID: 135121
• Molecular Formular: C8H8
• Molecular Mass: 110.10504903
• Monoisotopic Mass: 110.08272928
• SMILES: C=C[13c]1[13cH][13cH][13cH][13cH][13cH]1
• Canonical SMILES: C=C[13c]1[13cH][13cH][13cH][13cH][13cH]1
• InChI: InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2/i3+1,4+1,5+1,6+1,7+1,8+1
• InChIKey: PPBRXRYQALVLMV-LSYAIDEBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethenyl(1,2,3,4,5,6-^1^3C₆)benzene
• IUPAC Traditional name: 1-ethenyl(1,2,3,4,5,6-^1^3C₆)benzene
• Synonyms: Styrene-(ring-13C6); 苯乙烯-环-13C6

Database IDs

• CAS Number: 287399-41-1
• MDL Number: MFCD01075608
• PubChem SID: 162229396
• PubChem CID: 11469050

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.7099478
• LogD (pH = 7.4): 2.7099478
• Log P: 2.7099478
• Molar Refractivity: 35.7443 cm^3
• Polarizability: 13.950644 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 145-146 °C(lit.)
• Flash Point: 32 °C; 89.6 °F
• Density: 0.961 g/mL at 25 °C
• Mass Shift: M+6

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2055
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-20-36/38
• Safety Statements: 23
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H332
• GHS Precautionary statements: P305 + P351 + P338
• RID/ADR: UN 2055 3/PG 3

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 99 atom % 13C
• Contains: hydroquinone as stabilizer
• Mol. Weight: mol wt 110.10 by atom % calculation
• Linear Formula: 13C6H5CH=CH2

DETAILS

Sigma Aldrich - 606642

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.